1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one

C12H14BrClO2 — CID 82051152

IUPAC1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
SMILESCCOc1ccc(Br)cc1C(=O)CCCCl
InChIInChI=1S/C12H14BrClO2/c1-2-16-12-6-5-9(13)8-10(12)11(15)4-3-7-14/h5-6,8H,2-4,7H2,1H3
InChIKeyNMRQHQHRWIKDRK-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.05
Rot. Bonds6

About 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one

1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one (PubChem CID 82051152) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
PubChem CID82051152
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
SMILESCCOc1ccc(Br)cc1C(=O)CCCCl
InChIInChI=1S/C12H14BrClO2/c1-2-16-12-6-5-9(13)8-10(12)11(15)4-3-7-14/h5-6,8H,2-4,7H2,1H3
InChIKeyNMRQHQHRWIKDRK-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
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1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889226
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one (CID 82051152) is 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one is CCOc1ccc(Br)cc1C(=O)CCCCl.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one?
The InChIKey is NMRQHQHRWIKDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-12-6-5-9(13)8-10(12)11(15)4-3-7-14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one?
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one has a molecular weight of 305.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one is sourced from PubChem (CID 82051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).